Chemical Components in the PDB

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S6L : Summary

Code

S6L

One-letter code

X

Molecule name

2-amino-N-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 2-azanyl-N-[4-[2-azanyl-3-cyano-1-(phenylmethyl)indol-5-yl]oxyphenyl]ethanamide

Formula

C24 H21 N5 O2

Formal charge

0

Molecular weight

411.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Cn2c3ccc(cc3c(c2N)C#N)Oc4ccc(cc4)NC(=O)CN
Canonical SMILES CACTVS 3.385 NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Cn2c3ccc(cc3c(c2N)C#N)Oc4ccc(cc4)NC(=O)CN

IUPAC InChI

InChI=1S/C24H21N5O2/c25-13-21-20-12-19(31-18-8-6-17(7-9-18)28-23(30)14-26)10-11-22(20)29(24(21)27)15-16-4-2-1-3-5-16/h1-12H,14-15,26-27H2,(H,28,30)

IUPAC InChI key

RVTAACJVJXEMFR-UHFFFAOYSA-N
S6L

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

hetain

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-27

Last modified at

2015-04-17

Status

Released

Obsoleted

Not Assigned